N-butyl-N-[(5-methylthiophen-2-yl)methyl]-3-(6-oxo-1,6-dihydropyridazin-3-yl)propanamide

• ChemBase编号: 644552
• 分子式: C17H23N3O2S
• 平均质量: 333.44842
• 单一同位素质量: 333.15109799
• SMILES: n1[nH]c(=O)ccc1CCC(=O)N(Cc1sc(cc1)C)CCCC
• Canonical SMILES: CCCCN(C(=O)CCc1ccc(=O)[nH]n1)Cc1ccc(s1)C
• InChI: InChI=1S/C17H23N3O2S/c1-3-4-11-20(12-15-8-5-13(2)23-15)17(22)10-7-14-6-9-16(21)19-18-14/h5-6,8-9H,3-4,7,10-12H2,1-2H3,(H,19,21)
• InChIKey: DAKODEGULQWGPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-N-[(5-methylthiophen-2-yl)methyl]-3-(6-oxo-1,6-dihydropyridazin-3-yl)propanamide
• IUPAC传统名: N-butyl-N-[(5-methylthiophen-2-yl)methyl]-3-(6-oxo-1H-pyridazin-3-yl)propanamide
• 别名: N-butyl-N-[(5-methyl-2-thienyl)methyl]-3-(6-oxo-1,6-dihydropyridazin-3-yl)propanamide

理论计算性质

JChem

• Acid pKa: 10.502822
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7754848
• LogD (pH = 7.4): 2.7751853
• Log P: 2.7754889
• 摩尔折射率: 93.3787 cm^3
• 极化性: 35.030815 Å^3
• 极化表面积: 61.77 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.01
• LOG S: -3.35
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 8